[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

C22H32O7 — CID 10386736

IUPAC[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OO
InChIInChI=1S/C22H32O7/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(24)28-22(5,19(17)26-16)9-7-15(11)29-25/h12,14-19,25H,1,6-10H2,2-5H3/t12-,14?,15-,16?,17+,18+,19?,21-,22+/m1/s1
InChIKeyFRLNJCYJMRBLCV-XCTVQVFXSA-N
MW408.49 g/mol
LogP3.27
Rot. Bonds2

About [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (PubChem CID 10386736) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
PubChem CID10386736
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OO
InChIInChI=1S/C22H32O7/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(24)28-22(5,19(17)26-16)9-7-15(11)29-25/h12,14-19,25H,1,6-10H2,2-5H3/t12-,14?,15-,16?,17+,18+,19?,21-,22+/m1/s1
InChIKeyFRLNJCYJMRBLCV-XCTVQVFXSA-N
XLogP3.27
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (CID 10386736) is [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OO.
What is the InChIKey of [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The InChIKey is FRLNJCYJMRBLCV-XCTVQVFXSA-N. The full InChI is InChI=1S/C22H32O7/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(24)28-22(5,19(17)26-16)9-7-15(11)29-25/h12,14-19,25H,1,6-10H2,2-5H3/t12-,14?,15-,16?,17+,18+,19?,21-,22+/m1/s1.
What are the key properties of [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate has a molecular weight of 408.49 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is sourced from PubChem (CID 10386736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).